N-cyclopentyl-1-methyl-5-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 779098
• 分子式: C24H31N5O3
• 平均质量: 437.53464
• 单一同位素质量: 437.24268988
• SMILES: c12c(nn(c1CCN(C2)C(=O)CN1Cc2c(OCC1)cccc2)C)C(=O)NC1CCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2C)C(=O)NC1CCCC1)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C24H31N5O3/c1-27-20-10-11-29(15-19(20)23(26-27)24(31)25-18-7-3-4-8-18)22(30)16-28-12-13-32-21-9-5-2-6-17(21)14-28/h2,5-6,9,18H,3-4,7-8,10-16H2,1H3,(H,25,31)
• InChIKey: VGLWZWOTRJOPGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-methyl-5-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-5-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopentyl-5-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylacetyl)-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.112443
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5061929
• LogD (pH = 7.4): 1.3661243
• Log P: 1.4022291
• 摩尔折射率: 133.6249 cm^3
• 极化性: 46.5083 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.68
• LOG S: -4.38
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4