N-(1H-indol-2-ylmethyl)-1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 444718
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1[nH]c2c(c1)cccc2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCc1cc3c([nH]1)cccc3)CC2)C)N1CCCC1
• InChI: InChI=1S/C22H27N5O/c1-26-20-9-8-16(23-14-17-12-15-6-2-3-7-19(15)24-17)13-18(20)21(25-26)22(28)27-10-4-5-11-27/h2-3,6-7,12,16,23-24H,4-5,8-11,13-14H2,1H3
• InChIKey: AOWRQKQHNRQMBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-2-ylmethyl)-1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(1H-indol-2-ylmethyl)-1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(1H-indol-2-ylmethyl)-1-methyl-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• Acid pKa: 15.665768
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6851864
• LogD (pH = 7.4): 0.72264814
• Log P: 2.3893104
• 摩尔折射率: 122.1941 cm^3
• 极化性: 43.02543 Å^3
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.3
• LOG S: -5.39
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 4