1-ethyl-N-[(2-methoxyphenyl)methyl]-3-(4-methyl-1,4-diazepane-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 555854
• 分子式: C24H35N5O2
• 平均质量: 425.567
• 单一同位素质量: 425.27907539
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1c(OC)cccc1)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1ccccc1OC)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C24H35N5O2/c1-4-29-21-11-10-19(25-17-18-8-5-6-9-22(18)31-3)16-20(21)23(26-29)24(30)28-13-7-12-27(2)14-15-28/h5-6,8-9,19,25H,4,7,10-17H2,1-3H3
• InChIKey: ADOAXBMDQCFPJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(2-methoxyphenyl)methyl]-3-(4-methyl-1,4-diazepane-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-[(2-methoxyphenyl)methyl]-3-(4-methyl-1,4-diazepane-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-(2-methoxybenzyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0923693
• LogD (pH = 7.4): 0.12655957
• Log P: 2.0709658
• 摩尔折射率: 135.8164 cm^3
• 极化性: 47.385017 Å^3
• 极化表面积: 62.63 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: 6
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.59
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4