3-(azepane-1-carbonyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 708297
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(Cc1nocc1)C)C(=O)N1CCCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(Cc1nocc1)C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C22H31N5O2/c1-3-11-27-20-9-8-18(25(2)16-17-10-14-29-24-17)15-19(20)21(23-27)22(28)26-12-6-4-5-7-13-26/h3,10,14,18H,1,4-9,11-13,15-16H2,2H3
• InChIKey: UCWRTNRQXYWHNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(azepane-1-carbonyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-3-(1-azepanylcarbonyl)-N-(3-isoxazolylmethyl)-N-methyl-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: 0
• LogD (pH = 5.5): 1.0120964
• LogD (pH = 7.4): 2.561764
• Log P: 2.8199995
• 摩尔折射率: 125.8093 cm^3
• 极化性: 42.85487 Å^3
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.48
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 6