methyl 3-{[3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}propanoate

• ChemBase编号: 316663
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCCC(=O)OC)C(=O)N1CCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCCC(=O)OC)C(=O)N1CCCCC1
• InChI: InChI=1S/C20H30N4O3/c1-3-11-24-17-8-7-15(21-10-9-18(25)27-2)14-16(17)19(22-24)20(26)23-12-5-4-6-13-23/h3,15,21H,1,4-14H2,2H3
• InChIKey: IKRYOVSXCVVJIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}propanoate
• IUPAC传统名: methyl 3-{[3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino}propanoate
• 别名: methyl N-[1-allyl-3-(1-piperidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]-beta-alaninate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.377793
• LogD (pH = 7.4): 0.056252804
• Log P: 1.6827826
• 摩尔折射率: 115.9343 cm^3
• 极化性: 39.897667 Å^3
• 极化表面积: 76.46 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: 6
• 质子供体: 1
• Log P: 1.04
• LOG S: -4.29
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7