N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 390681
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCN1Cc2c(OC(C1)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(CCNC(=O)c2cc(nn2C)C(C)C)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C22H32N4O3/c1-6-17-14-26(13-16-11-18(28-5)7-8-21(16)29-17)10-9-23-22(27)20-12-19(15(2)3)24-25(20)4/h7-8,11-12,15,17H,6,9-10,13-14H2,1-5H3,(H,23,27)
• InChIKey: HDUBMSQJVWQBRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-5-isopropyl-2-methylpyrazole-3-carboxamide
• 别名: N-[2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.416402
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5352353
• LogD (pH = 7.4): 2.842072
• Log P: 2.9656632
• 摩尔折射率: 125.1388 cm^3
• 极化性: 43.65808 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.01
• LOG S: -4.82
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4