1-ethyl-N-(furan-2-ylmethyl)-N-methyl-5-(4-methylpiperidin-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 756729
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N1CCC(CC1)C)C(=O)N(Cc1occc1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCC(CC1)C)C(=O)N(Cc1ccco1)C
• InChI: InChI=1S/C22H32N4O2/c1-4-26-20-8-7-17(25-11-9-16(2)10-12-25)14-19(20)21(23-26)22(27)24(3)15-18-6-5-13-28-18/h5-6,13,16-17H,4,7-12,14-15H2,1-3H3
• InChIKey: DELXNXLYNKZKOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-(furan-2-ylmethyl)-N-methyl-5-(4-methylpiperidin-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-ethyl-N-(furan-2-ylmethyl)-N-methyl-5-(4-methylpiperidin-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-ethyl-N-(2-furylmethyl)-N-methyl-5-(4-methyl-1-piperidinyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.21688707
• LogD (pH = 7.4): 1.439585
• Log P: 2.9022374
• 摩尔折射率: 122.8139 cm^3
• 极化性: 42.050865 Å^3
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.12
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 4