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

• ChemBase编号: 711188
• 分子式: C21H37N5O
• 平均质量: 375.55138
• 单一同位素质量: 375.29981083
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCC(C)C)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCCC(C)C)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C21H37N5O/c1-5-26-19-8-7-17(22-10-9-16(2)3)15-18(19)20(23-26)21(27)25-12-6-11-24(4)13-14-25/h16-17,22H,5-15H2,1-4H3
• InChIKey: FSMJRABDWYHXMB-UHFFFAOYSA-N

名称和登记号

名称

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

• 质子供体: 1
• LogD (pH = 5.5): -3.2600484
• LogD (pH = 7.4): -0.8027133
• Log P: 2.115082
• 摩尔折射率: 123.1628 cm^3
• 极化性: 42.641693 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 1.55
• LOG S: -3.3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5