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

• ChemBase编号: 731255
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1oc(cc1)C)C(=O)N(C)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1ccc(o1)C)C(=O)N(C)C
• InChI: InChI=1S/C19H26N4O2/c1-5-10-23-17-9-7-14(20-12-15-8-6-13(2)25-15)11-16(17)18(21-23)19(24)22(3)4/h5-6,8,14,20H,1,7,9-12H2,2-4H3
• InChIKey: ZWIHPQQCPIGSPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[(5-methylfuran-2-yl)methyl]amino}-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N,N-dimethyl-5-{[(5-methylfuran-2-yl)methyl]amino}-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-allyl-N,N-dimethyl-5-{[(5-methyl-2-furyl)methyl]amino}-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: 1
• LogD (pH = 5.5): -0.6848546
• LogD (pH = 7.4): 1.0372144
• Log P: 1.9558074
• 摩尔折射率: 110.3924 cm^3
• 极化性: 37.018547 Å^3
• 极化表面积: 63.3 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: 5
• 质子供体: 1
• Log P: 1.12
• LOG S: -4.14
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6