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

• ChemBase编号: 471730
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCCC(=O)OC)C(=O)N1CCCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCCC(=O)OC)C(=O)N1CCCCCC1
• InChI: InChI=1S/C21H32N4O3/c1-3-12-25-18-9-8-16(22-11-10-19(26)28-2)15-17(18)20(23-25)21(27)24-13-6-4-5-7-14-24/h3,16,22H,1,4-15H2,2H3
• InChIKey: NVPDCLXPTCTLFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[3-(azepane-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-(azepane-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-azepanylcarbonyl)-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): -0.9332243
• LogD (pH = 7.4): 0.5008215
• Log P: 2.1273513
• 摩尔折射率: 120.5353 cm^3
• 极化性: 41.734695 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: 1.6
• LOG S: -4.36
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7