2-methyl-4-phenyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}pyridine-3-carboxamide

• ChemBase编号: 739653
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n12nc(cc1CNCCC2)CNC(=O)c1c(c2ccccc2)ccnc1C
• Canonical SMILES: O=C(c1c(C)nccc1c1ccccc1)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C21H23N5O/c1-15-20(19(8-10-23-15)16-6-3-2-4-7-16)21(27)24-13-17-12-18-14-22-9-5-11-26(18)25-17/h2-4,6-8,10,12,22H,5,9,11,13-14H2,1H3,(H,24,27)
• InChIKey: BWTDTFJYEROZKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-phenyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}pyridine-3-carboxamide
• IUPAC传统名: 2-methyl-4-phenyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}pyridine-3-carboxamide
• 别名: 2-methyl-4-phenyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.556944
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7838482
• LogD (pH = 7.4): -0.049532842
• Log P: 1.2090751
• 摩尔折射率: 116.6196 cm^3
• 极化性: 41.31282 Å^3
• 极化表面积: 71.84 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: 4
• 质子供体: 2
• Log P: 1.59
• LOG S: -3.19
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4