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

• ChemBase编号: 499975
• 分子式: C28H37N5O
• 平均质量: 459.62628
• 单一同位素质量: 459.29981083
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N(Cc1c2c(ccc1)cccc2)C)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(Cc1cccc2c1cccc2)C)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C28H37N5O/c1-4-33-26-14-13-23(31(3)20-22-11-7-10-21-9-5-6-12-24(21)22)19-25(26)27(29-33)28(34)32-16-8-15-30(2)17-18-32/h5-7,9-12,23H,4,8,13-20H2,1-3H3
• InChIKey: VLFNSBOAMBMZRR-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-(naphthalen-1-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-(naphthalen-1-ylmethyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-methyl-3-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-N-(1-naphthylmethyl)-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): -1.9717818
• LogD (pH = 7.4): 0.9145888
• Log P: 3.6011617
• 摩尔折射率: 151.0981 cm^3
• 极化性: 54.251087 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: 3.23
• LOG S: -3.6
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4