1-ethyl-N-(furan-3-ylmethyl)-N-methyl-5-[(pyridin-3-ylmethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 507684
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1cnccc1)C(=O)N(Cc1cocc1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1cccnc1)C(=O)N(Cc1cocc1)C
• InChI: InChI=1S/C22H27N5O2/c1-3-27-20-7-6-18(24-13-16-5-4-9-23-12-16)11-19(20)21(25-27)22(28)26(2)14-17-8-10-29-15-17/h4-5,8-10,12,15,18,24H,3,6-7,11,13-14H2,1-2H3
• InChIKey: NJDBLDVQVIKPBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-(furan-3-ylmethyl)-N-methyl-5-[(pyridin-3-ylmethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-ethyl-N-(furan-3-ylmethyl)-N-methyl-5-[(pyridin-3-ylmethyl)amino]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-ethyl-N-(3-furylmethyl)-N-methyl-5-[(3-pyridinylmethyl)amino]-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): -1.0936556
• LogD (pH = 7.4): 0.34201977
• Log P: 1.9686038
• 摩尔折射率: 123.4068 cm^3
• 极化性: 42.265854 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.07
• LOG S: -3.56
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6