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

• ChemBase编号: 855361
• 分子式: C22H31N5OS
• 平均质量: 413.57944
• 单一同位素质量: 413.22493164
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(Cc1cscc1)C)C(=O)N1CCN(CC1)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(Cc1cscc1)C)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C22H31N5OS/c1-4-8-27-20-6-5-18(25(3)15-17-7-13-29-16-17)14-19(20)21(23-27)22(28)26-11-9-24(2)10-12-26/h4,7,13,16,18H,1,5-6,8-12,14-15H2,2-3H3
• InChIKey: IMDKVBDIMPXZRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(4-methylpiperazine-1-carbonyl)-1-(prop-2-en-1-yl)-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-methyl-3-(4-methylpiperazine-1-carbonyl)-1-(prop-2-en-1-yl)-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-methyl-3-[(4-methyl-1-piperazinyl)carbonyl]-N-(3-thienylmethyl)-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): -1.586516
• LogD (pH = 7.4): 1.1930413
• Log P: 2.706609
• 摩尔折射率: 131.3024 cm^3
• 极化性: 45.198715 Å^3
• 极化表面积: 44.61 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: 0
• Log P: 2.76
• LOG S: -2.62
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6