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

• ChemBase编号: 622725
• 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)N(Cc1occc1)C)C(=O)N1CCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(Cc1ccco1)C)C(=O)N1CCCCC1
• InChI: InChI=1S/C22H30N4O2/c1-3-11-26-20-10-9-17(24(2)16-18-8-7-14-28-18)15-19(20)21(23-26)22(27)25-12-5-4-6-13-25/h3,7-8,14,17H,1,4-6,9-13,15-16H2,2H3
• InChIKey: RFSWDCVMTICERY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-methyl-3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(furan-2-ylmethyl)-N-methyl-3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-(2-furylmethyl)-N-methyl-3-(1-piperidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.094346985
• LogD (pH = 7.4): 1.841218
• Log P: 2.9896603
• 摩尔折射率: 122.6794 cm^3
• 极化性: 41.88705 Å^3
• 极化表面积: 54.51 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: 2.28
• LOG S: -3.99
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 6