3-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 672030
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1nn(c2c1CCCC2)C)C
• InChI: InChI=1S/C21H34N4O/c1-15(2)19-14-25(12-6-11-24(19)13-16-9-10-16)21(26)20-17-7-4-5-8-18(17)23(3)22-20/h15-16,19H,4-14H2,1-3H3
• InChIKey: BMIYGDDWVGGMKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 3-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepane-1-carbonyl]-1-methyl-4,5,6,7-tetrahydroindazole
• 别名: 3-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-1-methyl-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.028414784
• LogD (pH = 7.4): 1.407268
• Log P: 3.2930233
• 摩尔折射率: 117.2468 cm^3
• 极化性: 40.38688 Å^3
• 极化表面积: 41.37 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: 2.43
• LOG S: -3.89
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4