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

• ChemBase编号: 486126
• 分子式: C22H34N4OS
• 平均质量: 402.59656
• 单一同位素质量: 402.24533273
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(CC1CC1)CCC)C(=O)N1CCSCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(CC1CC1)CCC)C(=O)N1CCSCC1
• InChI: InChI=1S/C22H34N4OS/c1-3-9-25(16-17-5-6-17)18-7-8-20-19(15-18)21(23-26(20)10-4-2)22(27)24-11-13-28-14-12-24/h4,17-18H,2-3,5-16H2,1H3
• InChIKey: HROQXGMJKPYQSU-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-(thiomorpholine-4-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-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-(cyclopropylmethyl)-N-propyl-3-(4-thiomorpholinylcarbonyl)-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): -0.09250901
• LogD (pH = 7.4): 0.7379732
• Log P: 3.3756406
• 摩尔折射率: 130.1086 cm^3
• 极化性: 45.128635 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: 2.89
• LOG S: -4.31
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6