N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase编号: 333623
• 分子式: C24H29N5O
• 平均质量: 403.51996
• 单一同位素质量: 403.23721057
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NC(c1cc(c(cc1)C)C)c1cnccc1
• Canonical SMILES: O=C(NC(c1ccc(c(c1)C)C)c1cccnc1)CCc1cc2n(n1)CCCNC2
• InChI: InChI=1S/C24H29N5O/c1-17-6-7-19(13-18(17)2)24(20-5-3-10-25-15-20)27-23(30)9-8-21-14-22-16-26-11-4-12-29(22)28-21/h3,5-7,10,13-15,24,26H,4,8-9,11-12,16H2,1-2H3,(H,27,30)
• InChIKey: MGORTPMWOCTABL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-[(3,4-dimethylphenyl)(3-pyridinyl)methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.174842
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5012116
• LogD (pH = 7.4): 1.1834463
• Log P: 2.4587407
• 摩尔折射率: 130.0079 cm^3
• 极化性: 45.604515 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.52
• LOG S: -2.14
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6