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

• ChemBase编号: 721339
• 分子式: C25H37N5O2
• 平均质量: 439.59358
• 单一同位素质量: 439.29472545
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCc1cc(OC)ccc1)C(=O)N1CCN(CCC1)C
• Canonical SMILES: COc1cccc(c1)CCNC1CCc2c(C1)c(nn2CC)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C25H37N5O2/c1-4-30-23-10-9-20(26-12-11-19-7-5-8-21(17-19)32-3)18-22(23)24(27-30)25(31)29-14-6-13-28(2)15-16-29/h5,7-8,17,20,26H,4,6,9-16,18H2,1-3H3
• InChIKey: GKBWUDMBRWVUGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[2-(3-methoxyphenyl)ethyl]-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-(3-methoxyphenyl)ethyl]-3-(4-methyl-1,4-diazepane-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-[2-(3-methoxyphenyl)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: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0073545
• LogD (pH = 7.4): -0.4575747
• Log P: 2.359627
• 摩尔折射率: 140.5714 cm^3
• 极化性: 49.152214 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.82
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5