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

• ChemBase编号: 516452
• 分子式: C22H33N5OS
• 平均质量: 415.59532
• 单一同位素质量: 415.2405817
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N(Cc1cscc1)C)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(Cc1ccsc1)C)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C22H33N5OS/c1-4-27-20-7-6-18(25(3)15-17-8-13-29-16-17)14-19(20)21(23-27)22(28)26-10-5-9-24(2)11-12-26/h8,13,16,18H,4-7,9-12,14-15H2,1-3H3
• InChIKey: KCDHGXGGGZZKIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-methyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-methyl-3-(4-methyl-1,4-diazepane-1-carbonyl)-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-methyl-3-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-N-(3-thienylmethyl)-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: 0
• LogD (pH = 5.5): -2.8757606
• LogD (pH = 7.4): 0.486704
• Log P: 2.3921268
• 摩尔折射率: 131.7537 cm^3
• 极化性: 45.362404 Å^3
• 极化表面积: 44.61 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: 0
• Log P: 2.16
• LOG S: -2.53
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4