N-benzyl-1-ethyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 511171
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1ccccc1)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1ccccc1)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C23H33N5O/c1-3-28-21-11-10-19(24-17-18-8-5-4-6-9-18)16-20(21)22(25-28)23(29)27-13-7-12-26(2)14-15-27/h4-6,8-9,19,24H,3,7,10-17H2,1-2H3
• InChIKey: KUHLCTLBLPHDIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-ethyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-benzyl-1-ethyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-benzyl-1-ethyl-3-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0960915
• LogD (pH = 7.4): -0.2601922
• Log P: 2.228637
• 摩尔折射率: 129.3532 cm^3
• 极化性: 44.869907 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.56
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4