4-(cyclopropylmethyl)-1-(1-methyl-1H-indazole-3-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 457480
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(nn(c2c1cccc2)C)C(=O)N1CC(N(C(=O)CC1)CC1CC1)C(C)C
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)c1nn(c2c1cccc2)C)C
• InChI: InChI=1S/C21H28N4O2/c1-14(2)18-13-24(11-10-19(26)25(18)12-15-8-9-15)21(27)20-16-6-4-5-7-17(16)23(3)22-20/h4-7,14-15,18H,8-13H2,1-3H3
• InChIKey: DBWKDBVFAWSSGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-(1-methyl-1H-indazole-3-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-(1-methylindazole-3-carbonyl)-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-[(1-methyl-1H-indazol-3-yl)carbonyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3723538
• LogD (pH = 7.4): 2.3723547
• Log P: 2.3723547
• 摩尔折射率: 115.5759 cm^3
• 极化性: 41.09438 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 1.51
• LOG S: -3.18
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4