N-(cyclopropylmethyl)-1-(prop-2-en-1-yl)-N-propyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 820086
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(CC1CC1)CCC)C(=O)N1CCCC1
• Canonical SMILES: CCCN(C1CCc2c(C1)c(nn2CC=C)C(=O)N1CCCC1)CC1CC1
• InChI: InChI=1S/C22H34N4O/c1-3-11-25(16-17-7-8-17)18-9-10-20-19(15-18)21(23-26(20)12-4-2)22(27)24-13-5-6-14-24/h4,17-18H,2-3,5-16H2,1H3
• InChIKey: KAQOWYVPYNAIMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-1-(prop-2-en-1-yl)-N-propyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(cyclopropylmethyl)-1-(prop-2-en-1-yl)-N-propyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-(cyclopropylmethyl)-N-propyl-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.047871865
• LogD (pH = 7.4): 0.7825937
• Log P: 3.4202795
• 摩尔折射率: 122.2895 cm^3
• 极化性: 42.06671 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.62
• LOG S: -4.06
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6