5-{[2-(3-methoxyphenyl)ethyl]amino}-N,N-dimethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 827265
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCCc1cc(OC)ccc1)C(=O)N(C)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCCc1cccc(c1)OC)C(=O)N(C)C
• InChI: InChI=1S/C22H30N4O2/c1-5-13-26-20-10-9-17(15-19(20)21(24-26)22(27)25(2)3)23-12-11-16-7-6-8-18(14-16)28-4/h5-8,14,17,23H,1,9-13,15H2,2-4H3
• InChIKey: NKSIWZMMLKMQRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(3-methoxyphenyl)ethyl]amino}-N,N-dimethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-{[2-(3-methoxyphenyl)ethyl]amino}-N,N-dimethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-allyl-5-{[2-(3-methoxyphenyl)ethyl]amino}-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3795929
• LogD (pH = 7.4): 0.47304374
• Log P: 2.8269894
• 摩尔折射率: 124.07 cm^3
• 极化性: 42.667274 Å^3
• 极化表面积: 59.39 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: 1.29
• LOG S: -4.43
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7