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

• ChemBase编号: 664366
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCCN(C2)Cc1n(ccn1)C
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CCC2)Cc1nccn1C
• InChI: InChI=1S/C18H26N6O/c1-22-10-7-19-17(22)13-23-8-2-9-24-16(12-23)11-15(21-24)5-6-18(25)20-14-3-4-14/h7,10-11,14H,2-6,8-9,12-13H2,1H3,(H,20,25)
• InChIKey: YPSPQIFVGCQPRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{5-[(1-methyl-1H-imidazol-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{5-[(1-methylimidazol-2-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-cyclopropyl-3-{5-[(1-methyl-1H-imidazol-2-yl)methyl]-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: 15.465913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4508078
• LogD (pH = 7.4): -0.20973836
• Log P: -0.107684925
• 摩尔折射率: 107.484 cm^3
• 极化性: 36.763023 Å^3
• 极化表面积: 67.98 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: 1
• Log P: -0.76
• LOG S: -2.36
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6