1-(prop-2-en-1-yl)-N-[3-(pyrrolidin-1-yl)propyl]-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 426560
• 分子式: C22H35N5OS
• 平均质量: 417.6112
• 单一同位素质量: 417.25623177
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCCCN1CCCC1)C(=O)N1CCSCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCCCN1CCCC1)C(=O)N1CCSCC1
• InChI: InChI=1S/C22H35N5OS/c1-2-9-27-20-7-6-18(23-8-5-12-25-10-3-4-11-25)17-19(20)21(24-27)22(28)26-13-15-29-16-14-26/h2,18,23H,1,3-17H2
• InChIKey: IUWPLKJDOQKAMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(prop-2-en-1-yl)-N-[3-(pyrrolidin-1-yl)propyl]-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-(prop-2-en-1-yl)-N-[3-(pyrrolidin-1-yl)propyl]-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-[3-(1-pyrrolidinyl)propyl]-3-(4-thiomorpholinylcarbonyl)-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): -3.9452012
• LogD (pH = 7.4): -1.5202452
• Log P: 1.8170869
• 摩尔折射率: 134.0248 cm^3
• 极化性: 46.655716 Å^3
• 极化表面积: 53.4 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: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.95
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 8