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

• ChemBase编号: 335619
• 分子式: C21H30ClN5OS
• 平均质量: 436.0138
• 单一同位素质量: 435.18595929
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1sc(cc1)Cl)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1ccc(s1)Cl)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C21H30ClN5OS/c1-3-27-18-7-5-15(23-14-16-6-8-19(22)29-16)13-17(18)20(24-27)21(28)26-10-4-9-25(2)11-12-26/h6,8,15,23H,3-5,7,9-14H2,1-2H3
• InChIKey: ZEJWAJIISCVNAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chlorothiophen-2-yl)methyl]-1-ethyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(5-chlorothiophen-2-yl)methyl]-1-ethyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-[(5-chloro-2-thienyl)methyl]-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): -2.186647
• LogD (pH = 7.4): 1.1004851
• Log P: 2.9115589
• 摩尔折射率: 130.2078 cm^3
• 极化性: 45.47195 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: 2.45
• LOG S: -4.29
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4